Turker, LemiGumus, Selcuk2025-05-102025-05-1020091040-66381563-533310.1080/104066309028614112-s2.0-70449348226https://doi.org/10.1080/10406630902861411https://hdl.handle.net/20.500.14720/11820Gumus, Selcuk/0000-0002-8628-8943(1, 4)cyclophanes having either two butadiene bridges, or a butadiene bridge and a cyclobutene ring or two cyclobutene rings at the bridge positions have been considered for restricted Hartree-Fock, MP2 and DFT (B3LYP/6-31G(d,p)) level type calculations. Various molecular orbital energies, thermodynamic properties, IR frequencies etc. have been obtained and discussed. Also NICS calculations for the phane decks have been performed.eninfo:eu-repo/semantics/closedAccessCyclophanesButadieneCyclobuteneElectrocyclicAb InitioDftNicsArticle292Q2Q3103122WOS:000265323100003